MMsINC Database Search


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MMsINC code: MMs01596930

Type: Neutral
Formula: C₁₈H₁₈ClN₃S

SMILES:

Clc1ccccc1C(Sc1nnc(n1C)-c1ccccc1C)C

InChI:

InChI=1/C18H18ClN3S/c1-12-8-4-5-9-14(12)17-20-21-18(22(17)3)23-13(2)15-10-6-7-11-16(15)19/h4-11,13H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2855 kcal/mol

Physical Properties
Molecular Weight: 343.882 g/mol	logS: -7.48951	SlogP: 5.75192	Reactive groups: 0

Topological Properties
Globularity: 0.0434899	Sterimol/B1: 2.51671	Sterimol/B2: 2.64878	Sterimol/B3: 4.58484
Sterimol/B4: 6.4461	Sterimol/L: 18.1614

Surface and Volume Properties
Accessible surface: 585.892	Positive charged surface: 313.246	Negative charged surface: 272.646	Volume: 323.5
Hydrophobic surface: 518.134	Hydrophilic surface: 67.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.